1-[benzyl(methyl)amino]-3-{5-[(cyclohexylamino)methyl]-2-methoxyphenoxy}propan-2-ol

• ChemBase编号: 700803
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNC1CCCCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNC1CCCCC1
• InChI: InChI=1S/C25H36N2O3/c1-27(17-20-9-5-3-6-10-20)18-23(28)19-30-25-15-21(13-14-24(25)29-2)16-26-22-11-7-4-8-12-22/h3,5-6,9-10,13-15,22-23,26,28H,4,7-8,11-12,16-19H2,1-2H3
• InChIKey: NRXLYAYUOABZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-{5-[(cyclohexylamino)methyl]-2-methoxyphenoxy}propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-{5-[(cyclohexylamino)methyl]-2-methoxyphenoxy}propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-{5-[(cyclohexylamino)methyl]-2-methoxyphenoxy}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0019274
• LogD (pH = 7.4): 0.54062194
• Log P: 4.1283054
• 摩尔折射率: 121.8408 cm^3
• 极化性: 48.172092 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.33
• LOG S: -3.37
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10